def create_ase_object(objtype, dct):
# We just try each object type one after another and instantiate
# them manually, depending on which kind it is.
# We can formalize this later if it ever becomes necessary.
if objtype == 'cell':
from ase.cell import Cell
dct.pop('pbc', None) # compatibility; we once had pbc
obj = Cell(**dct)
elif objtype == 'bandstructure':
from ase.spectrum.band_structure import BandStructure
obj = BandStructure(**dct)
elif objtype == 'bandpath':
from ase.dft.kpoints import BandPath
obj = BandPath(path=dct.pop('labelseq'), **dct)
elif objtype == 'atoms':
from ase import Atoms
obj = Atoms.fromdict(dct)
elif objtype == 'vibrationsdata':
from ase.vibrations import VibrationsData
obj = VibrationsData.fromdict(dct)
else:
raise ValueError('Do not know how to decode object type {} '
'into an actual object'.format(objtype))
assert obj.ase_objtype == objtype
return obj
def test_dict_indices(self, n2_vibdata, indices, expected_mask):
vib_data_dict = n2_vibdata.todict()
vib_data_dict['indices'] = indices
# Reduce size of Hessian if necessary
if indices is not None:
n_active = len(indices)
vib_data_dict['hessian'] = (np.asarray(
vib_data_dict['hessian'])[:n_active, :, :n_active, :].tolist())
vib_data_fromdict = VibrationsData.fromdict(vib_data_dict)
assert_array_almost_equal(vib_data_fromdict.get_mask(), expected_mask)
def test_dict_roundtrip(self, n2_vibdata):
vib_data_dict = n2_vibdata.todict()
vib_data_roundtrip = VibrationsData.fromdict(vib_data_dict)
for getter in ('get_atoms', ):
assert (getattr(n2_vibdata,
getter)() == getattr(vib_data_roundtrip, getter)())
for array_getter in ('get_hessian', 'get_hessian_2d', 'get_mask',
'get_indices'):
assert_array_almost_equal(
getattr(n2_vibdata, array_getter)(),
getattr(vib_data_roundtrip, array_getter)())
